Metabolite Oxcarbazepine
- Name
- Oxcarbazepine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 252.268
Monoisotopic: 252.089877638 - Chemical Formula
- C15H12N2O2
- InChI Key
- CTRLABGOLIVAIY-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
- IUPAC Name
- 9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
- SMILES
- NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
- Reactions
- Eslicarbazepine acetate Eslicarbazepine [(S)-licarbazepine]
- Eslicarbazepine [(S)-licarbazepine] Oxcarbazepine
- Oxcarbazepine Eslicarbazepine and R-licarbazepine
- Oxcarbazepine 10-hydroxycarbazepine sulfate
- Oxcarbazepine 10-hydroxycarbazepine glucuronide
- Eslicarbazepine [(S)-licarbazepine] Eslicarbazepine-O-glucuronide
- Eslicarbazepine [(S)-licarbazepine] Oxcarbazepine
- Eslicarbazepine acetate Eslicarbazepine [(S)-licarbazepine]
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.4072765 predictedDarkChem Lite v0.1.0 [M-H]- 162.5297765 predictedDarkChem Lite v0.1.0 [M-H]- 162.5079765 predictedDarkChem Lite v0.1.0 [M-H]- 150.75444 predictedDeepCCS 1.0 (2019) [M-H]- 162.4072765 predictedDarkChem Lite v0.1.0 [M-H]- 162.5297765 predictedDarkChem Lite v0.1.0 [M-H]- 162.5079765 predictedDarkChem Lite v0.1.0 [M-H]- 150.75444 predictedDeepCCS 1.0 (2019) [M+H]+ 162.9563765 predictedDarkChem Lite v0.1.0 [M+H]+ 163.2062765 predictedDarkChem Lite v0.1.0 [M+H]+ 163.1917765 predictedDarkChem Lite v0.1.0 [M+H]+ 153.15001 predictedDeepCCS 1.0 (2019) [M+H]+ 162.9563765 predictedDarkChem Lite v0.1.0 [M+H]+ 163.2062765 predictedDarkChem Lite v0.1.0 [M+H]+ 163.1917765 predictedDarkChem Lite v0.1.0 [M+H]+ 153.15001 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.7183765 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.6331765 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.9390765 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.07927 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.7183765 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.6331765 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.9390765 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.07927 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014914
- KEGG Compound
- C07492
- ChemSpider
- 31608
- BindingDB
- 34179
- ChEBI
- 7824
- ChEMBL
- CHEMBL1068
- ZINC
- ZINC000000004724
- PharmGKB
- PA450732
- Wikipedia
- Oxcarbazepine
- Predicted Properties
Property Value Source Water Solubility 0.16 mg/mL ALOGPS logP 1.76 ALOGPS logP 1.82 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.18 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.4 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 71.56 m3·mol-1 Chemaxon Polarizability 25.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon